Electronic and mechanical properties of Zr2TiAlZr2TiAl : A first principles study

Reddy, P V S and V, Kanchana (2015) Electronic and mechanical properties of Zr2TiAlZr2TiAl : A first principles study. AIP Conference Proceedings, 1591. ISSN 0094-243X

Full text not available from this repository. (Request a copy)


First principles study of electronic and mechanical properties of ternary phase Zr2TiAlZr2TiAl intermetallic compound has been carried out by using full potential linear augmented plane wave (FP-LAPW) method. Our calculated lattice parameter is in good agreement with the experiment. We find the magnetic phase of the compound to be stable with a magnetic moment of 1.95 μB. The major contribution to the total magnetic moment arises mainly from the Ti atom with the local magnetic moment of 1.22 μB. From the density of states plots we find the Ti-d and Zr-d to dominate at the Fermi level (EF ) with enhanced crystal field splitting and exchange splitting found in Ti. The mechanical stability of the compound is confirmed from the calculated elastic constants, and we find the compound to be ductile in nature from the calculated Pugh’s ratio and Cauchy’s pressure.

[error in script]
IITH Creators:
IITH CreatorsORCiD
Item Type: Article
Subjects: Physics
Divisions: Department of Physics
Depositing User: Library Staff
Date Deposited: 25 Jan 2016 06:31
Last Modified: 16 Aug 2017 06:43
URI: http://raiith.iith.ac.in/id/eprint/2152
Publisher URL: https://doi.org/10.1063/v1591.frontmatter
OA policy: http://www.sherpa.ac.uk/romeo/issn/0094-243X/
Related URLs:

Actions (login required)

View Item View Item
Statistics for RAIITH ePrint 2152 Statistics for this ePrint Item